N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide

C21H24N2O4 — CID 110371011

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCC(=O)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C21H24N2O4/c1-26-18-8-7-16(13-19(18)27-2)21(25)22-11-9-20(24)23-12-10-15-5-3-4-6-17(15)14-23/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)
InChIKeySTMXKSDKCSUFBJ-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.41
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide (PubChem CID 110371011) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
PubChem CID110371011
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCC(=O)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C21H24N2O4/c1-26-18-8-7-16(13-19(18)27-2)21(25)22-11-9-20(24)23-12-10-15-5-3-4-6-17(15)14-23/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)
InChIKeySTMXKSDKCSUFBJ-UHFFFAOYSA-N
XLogP2.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(2-methoxyphenyl)propanamide
CID 110371050
3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide
CID 110371006
N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide
CID 58794124
methyl 2-[2-methoxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]phenoxy]acetate
CID 55773755
3-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-propan-2-yloxybenzamide
CID 51181691
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110371060
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111828629
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
CID 37096433
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51160588

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide (CID 110371011) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCC(=O)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide?
The InChIKey is STMXKSDKCSUFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-26-18-8-7-16(13-19(18)27-2)21(25)22-11-9-20(24)23-12-10-15-5-3-4-6-17(15)14-23/h3-8,13H,9-12,14H2,1-2H3,(H,22,25).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide has a molecular weight of 368.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 110371011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).